Ab initio study of H, He, Li and Be impurity effect in tungsten Σ3{1 1 2} and Σ27{5 5 2} grain boundaries.

Abstract

Density functional theory calculations were performed to investigate the effect of H, He, Li and Be impurities on the intergranular cohesion of W Σ3〈1 1 0〉{1 1 2} and Σ27〈1 1 0〉{5 5 2} grain boundaries (GBs). A rigorous search of unique interstices was performed to reveal a range of impurity behaviors. It was found that He exhibits the largest defect… (More)
DOI: 10.1088/0953-8984/26/13/135004

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Cite this paper

@article{Setyawan2014AbIS, title={Ab initio study of H, He, Li and Be impurity effect in tungsten Σ3\{1 1 2\} and Σ27\{5 5 2\} grain boundaries.}, author={Wahyu Setyawan and Richard J Kurtz}, journal={Journal of physics. Condensed matter : an Institute of Physics journal}, year={2014}, volume={26 13}, pages={135004} }